tolprocarb_CONF86_octanol

Title:	tolprocarb_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399761
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF86_octanol
F	-1.154818	-3.860680	-0.859697
F	-2.956806	-3.015614	-0.030829
F	-1.913441	-2.001445	-1.621473
O	0.268662	-1.597043	-0.052225
O	0.889121	-0.678265	1.901379
O	0.799064	1.807597	-1.774533
N	2.218748	-0.548725	0.049996
N	1.405419	2.104905	0.380912
C	3.175353	0.399967	0.587662
C	4.612800	0.005429	0.215364
C	2.808773	1.839181	0.175694
C	5.625470	0.836009	0.997067
C	4.908602	0.070809	-1.280487
C	1.118251	-0.907313	0.731467
C	0.491012	1.938984	-0.595475
C	-0.939549	1.879845	-0.170656
C	-1.411571	2.362803	1.047033
C	-1.842243	1.264289	-1.037200
C	-3.648975	1.591753	0.536760
C	-0.957806	-1.964661	0.546054
C	-2.748087	2.223299	1.389678
C	-3.171005	1.115384	-0.683805
C	-5.092289	1.432615	0.904722
C	-1.742447	-2.713248	-0.503586
H	3.098159	0.334481	1.674554
H	4.724595	-1.035785	0.534852
H	3.392275	2.545234	0.767127
H	3.046134	2.021947	-0.870526
H	6.634952	0.452642	0.840618
H	5.628190	1.882791	0.686919
H	5.427464	0.806343	2.070490
H	5.895605	-0.347844	-1.483761
H	4.197682	-0.497745	-1.883471
H	4.914174	1.096327	-1.653938
H	2.216817	-0.703184	-0.948574
H	1.092002	2.081235	1.338640
H	-0.757035	2.873640	1.742732
H	-1.500234	0.889230	-1.992266
H	-1.533214	-1.089966	0.861126
H	-0.814946	-2.616333	1.411490
H	-3.093325	2.613989	2.339194
H	-3.850794	0.621937	-1.368701
H	-5.284458	1.748178	1.929399
H	-5.733060	2.025978	0.249501
H	-5.413569	0.394521	0.807281

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337432
F2	C24	1.337756
F3	C24	1.336254
O4	C20	1.413260
O4	C14	1.345995
O5	C14	1.213943
O6	C15	1.225698
N7	H35	1.010447
N7	C14	1.343161
N7	C9	1.450584
N8	C15	1.347962
N8	C11	1.442957
N8	H36	1.007985
C9	C10	1.536398
C9	H25	1.091596
C9	C11	1.541245
C10	H26	1.094850
C10	C13	1.526219
C10	C12	1.525262
C11	H28	1.088265
C11	H27	1.090311
C12	H29	1.091101
C12	H30	1.091765
C12	H31	1.091936
C13	H33	1.091902
C13	H32	1.091222
C13	H34	1.091414
C15	C16	1.493477
C16	C17	1.392415
C16	C18	1.394512
C17	C21	1.386774
C17	H37	1.083222
C18	C22	1.382993
C18	H38	1.081569
C19	C22	1.394691
C19	C23	1.497957
C19	C21	1.392091
C20	H39	1.093369
C20	H40	1.092733
C20	C24	1.509234
C21	H41	1.083240
C22	H42	1.083829
C23	H44	1.091779
C23	H43	1.089253
C23	H45	1.091034

Solvation input


CPCM Dielectric	-0.03576186Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31724079	Eh
Nuclear Repulsion	2282.00528356	Eh
Electronic Energy	-3539.32252435	Eh
One Electron Energy	-6259.56504546	Eh
Two Electron Energy	2720.24252111	Eh
Potential Energy	-2509.49713777	Eh
Kinetic Energy	1252.17989697	Eh
Virial Ratio	2.00410272
Dispersion correction	-0.024967999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.32902	-25.73639	0.59263
y	23.40269	-22.88388	0.51881
z	8.90001	-7.31618	1.58383
μ [Debye]			4.49610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31724079	Eh
Final Single Point Energy	-1257.34220879
CPCM Dielectric	-0.03576186	Eh
Nuclear Repulsion	2282.00528356	Eh
Dispersion correction	-0.024967999	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License